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	hartrees
Energy at 0K	-38.613366
Energy at 298.15K	-38.623394
Nuclear repulsion energy	118.346570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3381	3085	39.76
2	A	3302	3013	62.29
3	A	3292	3004	29.56
4	A	3269	2983	40.14
5	A	3269	2983	19.05
6	A	3256	2971	12.27
7	A	3208	2927	46.47
8	A	3203	2923	28.67
9	A	3146	2871	39.51
10	A	3142	2867	60.41
11	A	1845	1683	3.15
12	A	1807	1649	18.03
13	A	1640	1497	12.04
14	A	1629	1487	11.22
15	A	1627	1485	3.75
16	A	1574	1436	4.82
17	A	1568	1431	3.19
18	A	1546	1411	3.05
19	A	1476	1346	4.84
20	A	1435	1309	1.10
21	A	1404	1281	0.89
22	A	1341	1223	2.20
23	A	1232	1125	2.38
24	A	1191	1087	9.12
25	A	1186	1082	4.94
26	A	1133	1034	7.16
27	A	1129	1030	0.92
28	A	1092	996	24.56
29	A	1084	989	51.71
30	A	1041	950	2.50
31	A	980	894	7.38
32	A	939	857	9.40
33	A	798	728	39.88
34	A	657	600	9.89
35	A	609	555	1.22
36	A	572	522	13.31
37	A	432	394	0.32
38	A	303	276	0.08
39	A	224	205	0.22
40	A	132	121	0.10
41	A	116	106	0.32
42	A	42	39	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	-0.096	-0.751
H2	-3.244	0.429	-0.555
H3	-1.733	0.497	-1.449
H4	-2.567	-1.032	-1.242
C5	-1.572	-0.369	0.545
H6	-2.100	-1.006	1.240
C7	-0.364	0.078	0.920
H8	0.007	-0.236	1.885
C9	0.568	0.995	0.151
H10	0.077	1.408	-0.725
H11	0.810	1.850	0.783
C12	1.880	0.354	-0.288
H13	2.620	1.050	-0.657
C14	2.178	-0.951	-0.267
H15	3.135	-1.307	-0.608
H16	1.481	-1.693	0.084

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0884	1.0833	1.0879	1.5165	2.1988	2.5711	3.5119	3.2081	2.8221	3.9848	4.2404	5.0632	4.5946	5.5804	4.1977
H2	1.0884		1.7569	1.7510	2.1548	2.5672	3.2546	4.1183	3.9179	3.4661	4.4992	5.1316	5.8976	5.6018	6.6108	5.2184
H3	1.0833	1.7569		1.7540	2.1802	3.1023	2.7678	3.8307	2.8464	2.1514	3.6439	3.7975	4.4587	4.3340	5.2585	4.1796
H4	1.0879	1.7510	1.7540		2.1505	2.5258	3.2802	4.1271	3.9849	3.6349	4.8796	4.7548	5.6198	4.8443	5.7433	4.3101
C5	1.5165	2.1548	2.1802	2.1505		1.0803	1.3414	2.0745	2.5687	2.7374	3.2642	3.6246	4.5865	3.8807	4.9362	3.3593
H6	2.1988	2.5672	3.1023	2.5258	1.0803		2.0716	2.3341	3.5089	3.7989	4.1031	4.4756	5.4873	4.5360	5.5600	3.8252
C7	2.5711	3.2546	2.7678	3.2802	1.3414	2.0716		1.0798	1.5173	2.1615	2.1301	2.5641	3.5127	2.9882	4.0615	2.6903
H8	3.5119	4.1183	3.8307	4.1271	2.0745	2.3341	1.0798		2.1991	3.0854	2.4919	2.9291	3.8658	3.1390	4.1407	2.7453
C9	3.2081	3.9179	2.8464	3.9849	2.5687	3.5089	1.5173	2.1991		1.0863	1.0900	1.5251	2.2061	2.5599	3.5303	2.8392
H10	2.8221	3.4661	2.1514	3.6349	2.7374	3.7989	2.1615	3.0854	1.0863		1.7342	2.1344	2.5695	3.1923	4.0911	3.4988
H11	3.9848	4.4992	3.6439	4.8796	3.2642	4.1031	2.1301	2.4919	1.0900	1.7342		2.1285	2.4475	3.2889	4.1596	3.6723
C12	4.2404	5.1316	3.7975	4.7548	3.6246	4.4756	2.5641	2.9291	1.5251	2.1344	2.1285		1.0807	1.3386	2.1056	2.1180
H13	5.0632	5.8976	4.4587	5.6198	4.5865	5.4873	3.5127	3.8658	2.2061	2.5695	2.4475	1.0807		2.0861	2.4125	3.0607
C14	4.5946	5.6018	4.3340	4.8443	3.8807	4.5360	2.9882	3.1390	2.5599	3.1923	3.2889	1.3386	2.0861		1.0766	1.0763
H15	5.5804	6.6108	5.2585	5.7433	4.9362	5.5600	4.0615	4.1407	3.5303	4.0911	4.1596	2.1056	2.4125	1.0766		1.8341
H16	4.1977	5.2184	4.1796	4.3101	3.3593	3.8252	2.6903	2.7453	2.8392	3.4988	3.6723	2.1180	3.0607	1.0763	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.673	C1	C5	C7	128.121
H2	C1	H3	107.998	H2	C1	H4	107.137
H2	C1	C5	110.553	H3	C1	H4	107.773
H3	C1	C5	112.928	H4	C1	C5	110.236
C5	C7	H8	117.506	C5	C7	C9	127.820
H6	C5	C7	117.205	C7	C9	H10	111.155
C7	C9	H11	108.448	C7	C9	C12	114.865
H8	C7	C9	114.672	C9	C12	H13	114.619
C9	C12	C14	126.615	H10	C9	H11	105.662
H10	C9	C12	108.467	H11	C9	C12	107.796
C12	C14	H15	120.956	C12	C14	H16	122.205
H13	C12	C14	118.763	H15	C14	H16	116.839

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: HF/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.545
2	H	0.154
3	H	0.157
4	H	0.153
5	C	-0.059
6	H	0.140
7	C	-0.059
8	H	0.155
9	C	-0.451
10	H	0.153
11	H	0.146
12	C	0.009
13	H	0.144
14	C	-0.381
15	H	0.130
16	H	0.156

	x	y	z	Total
	-0.354	0.333	-0.215	0.531
CHELPG
AIM
ESP

	x	y	z
x	11.856	0.304	0.419
y	0.304	9.937	-0.064
z	0.419	-0.064	7.479

<r²>	175.284
(<r²>)^1/2	13.239

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)